3-{2-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 447178
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c3)c3cc(OC)ccc3)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1cccc(c1)OC
• InChI: InChI=1S/C27H26N2O5/c1-32-20-7-5-6-17(13-20)18-12-19-16-29(10-11-34-26(19)24(14-18)33-2)25(30)15-23-21-8-3-4-9-22(21)27(31)28-23/h3-9,12-14,23H,10-11,15-16H2,1-2H3,(H,28,31)
• InChIKey: GOGMKLDHTJDAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[9-methoxy-7-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.241418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9411218
• LogD (pH = 7.4): 2.9411218
• Log P: 2.9411218
• 摩尔折射率: 127.8269 cm^3
• 极化性: 50.198822 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.96
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3